#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008157
loop_
_publ_author_name
'Clarke, Matthew L.'
'Ellis, Dianne'
'Mason, Kate L.'
'Orpen, A. Guy'
'Pringle, Paul G.'
'Wingad, Richard L.'
'Zaher, Damien A.'
'Baker, R. Tom'
_publ_section_title
;
 The electron-poor phosphines P{C6H3(CF3)2-3,5}3 and P(C6F5)3 do not
 mimic phosphites as ligands for hydroformylation. A comparison of the
 coordination chemistry of P{C6H3(CF3)2-3,5}3 and P(C6F5)3 and the
 unexpectedly low hydroformylation activity of their rhodium complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1294
_journal_page_last               1300
_journal_paper_doi               10.1039/b418193j
_journal_year                    2005
_chemical_formula_sum            'C48 H18 Cl2 F36 P2 Pt'
_chemical_formula_weight         1606.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                69.43(2)
_cell_angle_beta                 86.03(2)
_cell_angle_gamma                85.137(15)
_cell_formula_units_Z            1
_cell_length_a                   10.372(2)
_cell_length_b                   11.649(2)
_cell_length_c                   12.263(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1381.0(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6660
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.84078
_exptl_absorpt_correction_T_min  0.60733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_obs          0.0190
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0290P)²+1.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0488
_refine_ls_wR_factor_obs         0.0488
_reflns_number_observed          4735
_reflns_number_total             4735
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b418193j.txt
_cod_data_source_block           1a-kcma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.6500P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.6500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.02038(6) Uani 1 d S .
Cl1 Cl -0.17870(6) 0.13238(6) -0.00026(6) 0.03253(14) Uani 1 d . .
P1 P -0.10685(6) -0.15357(5) 0.14029(5) 0.01941(12) Uani 1 d . .
C1 C -0.2412(2) -0.2060(2) 0.0856(2) 0.0223(5) Uani 1 d . .
C2 C -0.2962(2) -0.1297(2) -0.0178(2) 0.0259(5) Uani 1 d . .
H2 H -0.2605(2) -0.0536(2) -0.0613(2) 0.031 Uiso 1 calc R .
C3 C -0.4034(3) -0.1650(3) -0.0572(2) 0.0301(5) Uani 1 d . .
F1 F -0.3687(2) -0.0500(2) -0.2553(2) 0.0654(6) Uani 1 d . .
F2 F -0.5067(3) 0.0270(2) -0.1585(2) 0.0706(7) Uani 1 d . .
F3 F -0.5542(2) -0.1246(2) -0.2041(2) 0.0649(6) Uani 1 d . .
C4 C -0.4577(3) -0.2744(3) 0.0048(2) 0.0345(6) Uani 1 d . .
H4 H -0.5320(3) -0.2970(3) -0.0221(2) 0.041 Uiso 1 calc R .
C5 C -0.4020(3) -0.3511(3) 0.1069(2) 0.0320(6) Uani 1 d . .
C6 C -0.2937(2) -0.3185(2) 0.1469(2) 0.0257(5) Uani 1 d . .
H6 H -0.2553(2) -0.3727(2) 0.2159(2) 0.031 Uiso 1 calc R .
F4 F -0.5569(7) -0.4982(6) 0.1320(4) 0.095(2) Uani 0.696(5) d P 1
F5 F -0.5024(11) -0.4705(6) 0.2788(5) 0.118(2) Uani 0.696(5) d P 1
F6 F -0.3762(5) -0.5630(4) 0.1927(12) 0.144(3) Uani 0.696(5) d P 1
F4' F -0.4053(18) -0.5276(15) 0.2745(13) 0.095(2) Uani 0.304(5) d P 2
F5' F -0.4376(26) -0.5508(15) 0.1276(11) 0.118(2) Uani 0.304(5) d P 2
F6' F -0.5757(12) -0.4596(9) 0.1904(29) 0.144(3) Uani 0.304(5) d P 2
C7 C -0.4584(3) -0.0789(3) -0.1689(3) 0.0432(7) Uani 1 d . .
C8 C -0.4576(3) -0.4715(3) 0.1769(3) 0.0478(8) Uani 1 d . .
F7 F 0.0233(2) -0.6183(2) 0.1277(2) 0.0583(5) Uani 1 d . .
F8 F 0.1875(2) -0.5231(2) 0.0399(2) 0.0632(6) Uani 1 d . .
F9 F 0.2090(2) -0.6688(2) 0.2035(2) 0.0647(6) Uani 1 d . .
F10 F 0.2133(4) -0.5516(2) 0.5427(2) 0.0626(11) Uani 0.856(7) d P 1
F11 F 0.1072(3) -0.3926(3) 0.5500(3) 0.0489(7) Uani 0.856(7) d P 1
F12 F 0.2935(3) -0.3756(5) 0.4684(3) 0.0810(13) Uani 0.856(7) d P 1
F10' F 0.2784(27) -0.3299(17) 0.4439(19) 0.0626(11) Uani 0.144(7) d P 2
F11' F 0.2865(19) -0.5173(16) 0.5011(14) 0.0489(7) Uani 0.144(7) d P 2
F12' F 0.1233(25) -0.4332(31) 0.5645(23) 0.0810(13) Uani 0.144(7) d P 2
C11 C -0.0075(2) -0.2934(2) 0.2110(2) 0.0215(5) Uani 1 d . .
C12 C 0.0214(2) -0.3792(2) 0.1558(2) 0.0247(5) Uani 1 d . .
H12 H -0.0149(2) -0.3670(2) 0.0832(2) 0.030 Uiso 1 calc R .
C13 C 0.1031(2) -0.4824(2) 0.2066(2) 0.0271(5) Uani 1 d . .
C14 C 0.1589(2) -0.5005(2) 0.3113(2) 0.0277(5) Uani 1 d . .
H14 H 0.2157(2) -0.5707(2) 0.3453(2) 0.033 Uiso 1 calc R .
F13 F -0.5299(3) -0.1378(3) 0.5096(5) 0.096(2) Uani 0.753(4) d P 1
F14 F -0.4605(5) -0.3015(5) 0.4839(4) 0.0856(14) Uani 0.753(4) d P 1
F15 F -0.3927(3) -0.2590(4) 0.6194(2) 0.0672(9) Uani 0.753(4) d P 1
F13' F -0.4199(12) -0.3166(13) 0.5333(15) 0.096(2) Uani 0.247(4) d P 2
F14' F -0.4545(15) -0.1785(15) 0.6004(12) 0.0856(14) Uani 0.247(4) d P 2
F15' F -0.5384(11) -0.1684(12) 0.4462(9) 0.0672(9) Uani 0.247(4) d P 2
C15 C 0.1305(2) -0.4144(2) 0.3659(2) 0.0274(5) Uani 1 d . .
C16 C 0.0485(2) -0.3112(2) 0.3160(2) 0.0238(5) Uani 1 d . .
H16 H 0.0305(2) -0.2525(2) 0.3536(2) 0.029 Uiso 1 calc R .
F16 F -0.1843(3) 0.2303(2) 0.3367(2) 0.0682(7) Uani 1 d . .
F17 F 0.0038(2) 0.1398(2) 0.3662(2) 0.0725(7) Uani 1 d . .
C17 C 0.1313(3) -0.5733(3) 0.1450(3) 0.0389(7) Uani 1 d . .
F18 F -0.1316(3) 0.1189(2) 0.5094(2) 0.0714(7) Uani 1 d . .
C18 C 0.1904(3) -0.4319(3) 0.4789(3) 0.0389(7) Uani 1 d . .
C21 C -0.1753(2) -0.1089(2) 0.2617(2) 0.0222(5) Uani 1 d . .
C22 C -0.2746(2) -0.1716(2) 0.3348(2) 0.0240(5) Uani 1 d . .
H22 H -0.3115(2) -0.2359(2) 0.3193(2) 0.029 Uiso 1 calc R .
C23 C -0.3198(2) -0.1400(2) 0.4310(2) 0.0284(5) Uani 1 d . .
C24 C -0.2671(3) -0.0461(3) 0.4540(2) 0.0327(6) Uani 1 d . .
H24 H -0.2971(3) -0.0258(3) 0.5204(2) 0.039 Uiso 1 calc R .
C25 C -0.1707(3) 0.0177(2) 0.3797(2) 0.0321(6) Uani 1 d . .
C26 C -0.1239(3) -0.0129(2) 0.2837(2) 0.0277(5) Uani 1 d . .
H26 H -0.0572(3) 0.0314(2) 0.2334(2) 0.033 Uiso 1 calc R .
C27 C -0.4285(3) -0.2064(3) 0.5083(2) 0.0360(6) Uani 1 d . .
C28 C -0.1215(3) 0.1266(3) 0.3980(3) 0.0449(7) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 180.0 2 . ?
P1 Pt1 Cl1 91.51(3) 2 . ?
P1 Pt1 Cl1 88.49(3) . . ?
P1 Pt1 Cl1 88.49(3) 2 2 ?
P1 Pt1 Cl1 91.51(3) . 2 ?
Cl1 Pt1 Cl1 180.0 . 2 ?
C11 P1 C1 104.27(11) . . ?
C11 P1 C21 103.49(11) . . ?
C1 P1 C21 105.79(11) . . ?
C11 P1 Pt1 115.25(8) . . ?
C1 P1 Pt1 113.72(8) . . ?
C21 P1 Pt1 113.23(8) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 P1 119.2(2) . . ?
C6 C1 P1 121.7(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 C7 121.4(3) . . ?
C2 C3 C7 117.4(3) . . ?
C3 C4 C5 119.0(2) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C8 118.4(3) . . ?
C5 C6 C1 120.0(2) . . ?
F1 C7 F3 107.2(3) . . ?
F1 C7 F2 106.4(3) . . ?
F3 C7 F2 106.4(3) . . ?
F1 C7 C3 111.7(2) . . ?
F3 C7 C3 113.0(3) . . ?
F2 C7 C3 111.6(2) . . ?
F6' C8 F5' 105.4(12) . . ?
F6' C8 F4' 110.8(12) . . ?
F5' C8 F4' 101.3(10) . . ?
F6 C8 F5 108.3(6) . . ?
F6 C8 F4 105.1(5) . . ?
F5 C8 F4 103.9(5) . . ?
F6' C8 C5 111.4(6) . . ?
F5' C8 C5 112.7(5) . . ?
F6 C8 C5 113.2(3) . . ?
F4' C8 C5 114.5(5) . . ?
F5 C8 C5 110.5(3) . . ?
F4 C8 C5 115.1(3) . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 P1 120.4(2) . . ?
C12 C11 P1 120.1(2) . . ?
C13 C12 C11 120.1(2) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 C17 120.6(2) . . ?
C12 C13 C17 118.6(2) . . ?
C13 C14 C15 119.0(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 C18 119.4(2) . . ?
C14 C15 C18 119.9(2) . . ?
C15 C16 C11 120.1(2) . . ?
F8 C17 F9 106.8(3) . . ?
F8 C17 F7 105.7(3) . . ?
F9 C17 F7 106.9(3) . . ?
F8 C17 C13 112.2(3) . . ?
F9 C17 C13 112.8(2) . . ?
F7 C17 C13 111.9(2) . . ?
F12' C18 F11' 113.7(15) . . ?
F12 C18 F10 109.6(3) . . ?
F12 C18 F11 106.5(3) . . ?
F10 C18 F11 102.2(3) . . ?
F12' C18 F10' 111.1(17) . . ?
F11' C18 F10' 93.4(12) . . ?
F12' C18 C15 120.8(11) . . ?
F12 C18 C15 114.5(3) . . ?
F11' C18 C15 111.7(6) . . ?
F10 C18 C15 112.0(2) . . ?
F11 C18 C15 111.2(3) . . ?
F10' C18 C15 101.8(8) . . ?
C22 C21 C26 119.6(2) . . ?
C22 C21 P1 121.2(2) . . ?
C26 C21 P1 119.1(2) . . ?
C21 C22 C23 119.9(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C27 119.8(2) . . ?
C22 C23 C27 119.7(2) . . ?
C25 C24 C23 119.4(2) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 C28 119.7(3) . . ?
C26 C25 C28 119.2(3) . . ?
C25 C26 C21 119.6(2) . . ?
F13' C27 F14' 110.2(10) . . ?
F13 C27 F14 108.6(4) . . ?
F13 C27 F15 106.9(3) . . ?
F14 C27 F15 102.2(3) . . ?
F13' C27 F15' 104.5(10) . . ?
F14' C27 F15' 104.3(10) . . ?
F13' C27 C23 115.2(5) . . ?
F13 C27 C23 113.8(3) . . ?
F14' C27 C23 114.6(5) . . ?
F14 C27 C23 113.5(3) . . ?
F15 C27 C23 111.0(3) . . ?
F15' C27 C23 106.8(5) . . ?
F16 C28 F18 107.3(3) . . ?
F16 C28 F17 106.4(3) . . ?
F18 C28 F17 105.7(3) . . ?
F16 C28 C25 111.9(3) . . ?
F18 C28 C25 112.7(3) . . ?
F17 C28 C25 112.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.3017(8) 2 ?
Pt1 P1 2.3017(8) . ?
Pt1 Cl1 2.3079(8) . ?
Pt1 Cl1 2.3079(7) 2 ?
P1 C11 1.821(2) . ?
P1 C1 1.823(2) . ?
P1 C21 1.824(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.389(4) . ?
C3 C4 1.378(4) . ?
C3 C7 1.501(4) . ?
F1 C7 1.330(4) . ?
F2 C7 1.336(4) . ?
F3 C7 1.330(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.388(4) . ?
C5 C8 1.503(4) . ?
F4 C8 1.309(5) . ?
F5 C8 1.307(5) . ?
F6 C8 1.269(6) . ?
F4' C8 1.278(11) . ?
F5' C8 1.267(13) . ?
F6' C8 1.228(12) . ?
F7 C17 1.337(4) . ?
F8 C17 1.329(4) . ?
F9 C17 1.330(3) . ?
F10 C18 1.347(4) . ?
F11 C18 1.350(5) . ?
F12 C18 1.277(4) . ?
F10' C18 1.48(3) . ?
F11' C18 1.32(2) . ?
F12' C18 1.21(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.387(4) . ?
C13 C14 1.385(4) . ?
C13 C17 1.502(4) . ?
C14 C15 1.390(4) . ?
F13 C27 1.269(4) . ?
F14 C27 1.318(5) . ?
F15 C27 1.347(4) . ?
F13' C27 1.21(2) . ?
F14' C27 1.286(10) . ?
F15' C27 1.369(11) . ?
C15 C16 1.388(4) . ?
C15 C18 1.500(4) . ?
F16 C28 1.321(4) . ?
F17 C28 1.336(4) . ?
F18 C28 1.335(4) . ?
C21 C22 1.392(3) . ?
C21 C26 1.393(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 C27 1.501(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.392(4) . ?
C25 C28 1.499(4) . ?
